Crystallography Open Database

Information card for entry 1561399

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Structure parameters

Chemical name	Hexaaquadodeca-μ~2~-iodido-hexatantalum diiodide tetrahydrate
Formula	H20 I14 O10 Ta6
Calculated formula	H20 I14 O10 Ta6
SMILES	[I]1[Ta]234567([I][Ta]89%10%11%124([I][Ta]4%13%1458([I]2)([I][Ta]2586%14([I]3)([I][Ta]3%11%135([I]4)([I][Ta]17%1283([I]2)([I]%10)[OH2])([I]9)[OH2])[OH2])[OH2])[OH2])[OH2].[I-].O.O.[I-].O.O
Title of publication	Hexaaquadodeca-μ2-iodido-octahedro-hexatantalum diiodide tetrahydrate
Authors of publication	Schröder, Florian; Köckerling, Martin
Journal of publication	IUCrData
Year of publication	2021
Journal volume	6
Journal issue	3
a	10.009 ± 0.002 Å
b	10.118 ± 0.002 Å
c	10.498 ± 0.002 Å
α	117.451 ± 0.004°
β	97.465 ± 0.004°
γ	96.344 ± 0.004°
Cell volume	917.7 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0487
Weighted residual factors for all reflections included in the refinement	0.0512
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
263513 (current)	2021-04-01	cif/ hkl/ Adding structures of 1561399 via cif-deposit CGI script.	1561399.cif 1561399.hkl